CID 159961606

C177H115F3Ir4N9O4S-7 — CID 159961606

IUPAC—
SMILESCC(C)c1ccc(-c2[c-]ccc3sc4c5cc6ccccc6cc5ccc4c23)nc1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.CC1(C)c2ccc(-c3cccnc3)cc2-c2cc[c-]c(-c3ccccn3)c21.FC(F)(F)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[Ir].[Ir].[Ir].[c-]1cc2oc3c4c5c6c(cccc6c3c2cc1-c1ccccn1)CC=C5CC=C4.[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1
InChIInChI=1S/2C29H16NO.C28H20NS.C27H16NO.C25H19N2.C20H16NO.C19H12F3N2.4Ir/c2*1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;1-17(2)21-11-13-25(29-16-21)22-8-5-9-26-27(22)23-12-10-20-14-18-6-3-4-7-19(18)15-24(20)28(23)30-26;1-2-14-28-22(9-1)18-12-13-23-21(15-18)26-19-7-3-5-16-10-11-17-6-4-8-20(27(26)29-23)25(17)24(16)19;1-25(2)22-12-11-17(18-7-6-13-26-16-18)15-21(22)19-8-5-9-20(24(19)25)23-10-3-4-14-27-23;1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;20-19(21,22)12-24-17-10-2-1-6-13(17)14-7-5-8-15(18(14)24)16-9-3-4-11-23-16;;;;/h2*1-11,13-17H;3-7,9-17H,1-2H3;1-5,7-9,11,13-15H,6,10H2;3-8,10-16H,1-2H3;3-7,9-13H,1-2H3;1-7,9-11H,12H2;;;;/q7*-1;;;;
InChIKeyXLQLMPONLLFAMX-UHFFFAOYSA-N
MW3289.85 g/mol
LogP47.82
Rot. Bonds11

About CID 159961606

CID 159961606 (PubChem CID 159961606) has the molecular formula C177H115F3Ir4N9O4S-7 and a molecular weight of 3289.85 g/mol.

Molecular Properties

Compound NameCID 159961606
PubChem CID159961606
Molecular FormulaC177H115F3Ir4N9O4S-7
Molecular Weight3289.85 g/mol
Exact Mass3290.73
IUPAC Name—
SMILESCC(C)c1ccc(-c2[c-]ccc3sc4c5cc6ccccc6cc5ccc4c23)nc1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.CC1(C)c2ccc(-c3cccnc3)cc2-c2cc[c-]c(-c3ccccn3)c21.FC(F)(F)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[Ir].[Ir].[Ir].[c-]1cc2oc3c4c5c6c(cccc6c3c2cc1-c1ccccn1)CC=C5CC=C4.[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1
InChIInChI=1S/2C29H16NO.C28H20NS.C27H16NO.C25H19N2.C20H16NO.C19H12F3N2.4Ir/c2*1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;1-17(2)21-11-13-25(29-16-21)22-8-5-9-26-27(22)23-12-10-20-14-18-6-3-4-7-19(18)15-24(20)28(23)30-26;1-2-14-28-22(9-1)18-12-13-23-21(15-18)26-19-7-3-5-16-10-11-17-6-4-8-20(27(26)29-23)25(17)24(16)19;1-25(2)22-12-11-17(18-7-6-13-26-16-18)15-21(22)19-8-5-9-20(24(19)25)23-10-3-4-14-27-23;1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;20-19(21,22)12-24-17-10-2-1-6-13(17)14-7-5-8-15(18(14)24)16-9-3-4-11-23-16;;;;/h2*1-11,13-17H;3-7,9-17H,1-2H3;1-5,7-9,11,13-15H,6,10H2;3-8,10-16H,1-2H3;3-7,9-13H,1-2H3;1-7,9-11H,12H2;;;;/q7*-1;;;;
InChIKeyXLQLMPONLLFAMX-UHFFFAOYSA-N
XLogP47.82
TPSA160.61 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003289.85
LogP ≤ 547.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159961606?
The IUPAC name of CID 159961606 (CID 159961606) is not available.
What is the SMILES notation for CID 159961606?
The canonical SMILES for CID 159961606 is CC(C)c1ccc(-c2[c-]ccc3sc4c5cc6ccccc6cc5ccc4c23)nc1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.CC1(C)c2ccc(-c3cccnc3)cc2-c2cc[c-]c(-c3ccccn3)c21.FC(F)(F)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[Ir].[Ir].[Ir].[c-]1cc2oc3c4c5c6c(cccc6c3c2cc1-c1ccccn1)CC=C5CC=C4.[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.
What is the InChIKey of CID 159961606?
The InChIKey is XLQLMPONLLFAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H16NO.C28H20NS.C27H16NO.C25H19N2.C20H16NO.C19H12F3N2.4Ir/c2*1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;1-17(2)21-11-13-25(29-16-21)22-8-5-9-26-27(22)23-12-10-20-14-18-6-3-4-7-19(18)15-24(20)28(23)30-26;1-2-14-28-22(9-1)18-12-13-23-21(15-18)26-19-7-3-5-16-10-11-17-6-4-8-20(27(26)29-23)25(17)24(16)19;1-25(2)22-12-11-17(18-7-6-13-26-16-18)15-21(22)19-8-5-9-20(24(19)25)23-10-3-4-14-27-23;1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;20-19(21,22)12-24-17-10-2-1-6-13(17)14-7-5-8-15(18(14)24)16-9-3-4-11-23-16;;;;/h2*1-11,13-17H;3-7,9-17H,1-2H3;1-5,7-9,11,13-15H,6,10H2;3-8,10-16H,1-2H3;3-7,9-13H,1-2H3;1-7,9-11H,12H2;;;;/q7*-1;;;;.
What are the key properties of CID 159961606?
CID 159961606 has a molecular weight of 3289.85 g/mol, XLogP of 47.82, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159961606 is sourced from PubChem (CID 159961606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).